BaSr3U2(MoO6)2
Alexandria ALEXAlex-ID: agm010785111 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_4_spg160
Sr2UMoO6 Ba2UMoO6
2024-07-24 05:55:48.454382
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010785111).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm010785111
data_agm010785111
_cell_length_a 5.96752
_cell_length_b 6.01770
_cell_length_c 10.31718
_cell_angle_alpha 90.18724
_cell_angle_beta 106.41549
_cell_angle_gamma 120.05570
_cell_volume 302.89356
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba1 Ba 0.24942 0.61923 0.87472 1.00000
Sr1 Sr 0.75061 0.38992 0.12459 1.00000
Sr2 Sr 0.75008 0.88976 0.62294 1.00000
Sr3 Sr 0.24936 0.11166 0.37642 1.00000
U1 U 0.00073 0.00076 0.00266 1.00000
U2 U 0.99887 0.49887 0.49755 1.00000
Mo1 Mo 0.50009 0.75018 0.25170 1.00000
Mo2 Mo 0.50062 0.25001 0.74807 1.00000
O1 O 0.30034 0.39310 0.10899 1.00000
O2 O 0.30145 0.89605 0.60083 1.00000
O3 O 0.69381 0.10159 0.39827 1.00000
O4 O 0.71914 0.60066 0.89962 1.00000
O5 O 0.24857 0.53418 0.37500 1.00000
O6 O 0.25333 0.06215 0.87736 1.00000
O7 O 0.74975 0.96330 0.12631 1.00000
O8 O 0.74985 0.46333 0.62229 1.00000
O9 O 0.80481 0.65567 0.35062 1.00000
O10 O 0.78349 0.13301 0.85088 1.00000
O11 O 0.19920 0.84762 0.15063 1.00000
O12 O 0.19648 0.33895 0.64055 1.00000
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